3IBO

Pseudomonas aeruginosa E2Q/H83Q/T126H-azurin RE(PHEN)(CO)3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-15
Detector	ADSC
Wavelength(s)	0.9480
Spacegroup name	P 1 21 1
Unit cell lengths	44.480, 56.710, 97.820
Unit cell angles	90.00, 102.70, 90.00

Refinement procedure

Resolution	28.858 - 1.450
Rwork	0.206
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i7s
RMSD bond length	0.010
RMSD bond angle	1.300
Data reduction software	MOSFLM
Data scaling software	SCALA (2.7.2)
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	28.860	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.087	0.066	0.263
Total number of observations		7091	34552
Number of reflections	84131
<I/σ(I)>	10.9	8.8	1.8
Completeness [%]	99.8	96.3	100
Redundancy	2.8	2.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	20% PEG4000, 100 MM LINO3, 100 MM IMIDAZOLE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K